(4-chloro-1-propylpyrrol-2-yl)-(1,4-diazepan-1-yl)methanone

C13H20ClN3O — CID 43639746

IUPAC(4-chloro-1-propylpyrrol-2-yl)-(1,4-diazepan-1-yl)methanone
SMILESCCCn1cc(Cl)cc1C(=O)N1CCCNCC1
InChIInChI=1S/C13H20ClN3O/c1-2-6-17-10-11(14)9-12(17)13(18)16-7-3-4-15-5-8-16/h9-10,15H,2-8H2,1H3
InChIKeyQAPCXNYCNAINJU-UHFFFAOYSA-N
MW269.78 g/mol
LogP1.99
Rot. Bonds3

About (4-chloro-1-propylpyrrol-2-yl)-(1,4-diazepan-1-yl)methanone

(4-chloro-1-propylpyrrol-2-yl)-(1,4-diazepan-1-yl)methanone (PubChem CID 43639746) has the molecular formula C13H20ClN3O and a molecular weight of 269.78 g/mol. Its IUPAC name is (4-chloro-1-propylpyrrol-2-yl)-(1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(4-chloro-1-propylpyrrol-2-yl)-(1,4-diazepan-1-yl)methanone
PubChem CID43639746
Molecular FormulaC13H20ClN3O
Molecular Weight269.78 g/mol
Exact Mass269.13
IUPAC Name(4-chloro-1-propylpyrrol-2-yl)-(1,4-diazepan-1-yl)methanone
SMILESCCCn1cc(Cl)cc1C(=O)N1CCCNCC1
InChIInChI=1S/C13H20ClN3O/c1-2-6-17-10-11(14)9-12(17)13(18)16-7-3-4-15-5-8-16/h9-10,15H,2-8H2,1H3
InChIKeyQAPCXNYCNAINJU-UHFFFAOYSA-N
XLogP1.99
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.78
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-chloro-1-propylpyrrol-2-yl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66291483
(4-chloro-1-propylpyrrol-2-yl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 80550757
piperazin-1-yl-(1-propylpyrrol-2-yl)methanone
CID 43639000
(4-chloro-1-propylpyrrol-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 113281905
1-(4-chloro-1-propylpyrrole-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 63032165
(4-chloro-1-propylpyrrol-2-yl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 66261068
4-chloro-N-(4-methylpiperidin-4-yl)-1-propylpyrrole-2-carboxamide
CID 114696329
(4-chloro-1-propylpyrrol-2-yl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102785689
(4-chloro-1-cyclopropylpyrrol-2-yl)-piperazin-1-ylmethanone
CID 43640269
2-[4-(4-chloro-1-ethylpyrrole-2-carbonyl)piperazin-1-yl]-2-oxoacetic acid
CID 154769677
(1-ethyl-4-nitropyrrol-2-yl)-piperazin-1-ylmethanone
CID 43639663
(5-chloro-2-propoxyphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride
CID 119414568

Frequently Asked Questions

What is the IUPAC name of (4-chloro-1-propylpyrrol-2-yl)-(1,4-diazepan-1-yl)methanone?
The IUPAC name of (4-chloro-1-propylpyrrol-2-yl)-(1,4-diazepan-1-yl)methanone (CID 43639746) is (4-chloro-1-propylpyrrol-2-yl)-(1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (4-chloro-1-propylpyrrol-2-yl)-(1,4-diazepan-1-yl)methanone?
The canonical SMILES for (4-chloro-1-propylpyrrol-2-yl)-(1,4-diazepan-1-yl)methanone is CCCn1cc(Cl)cc1C(=O)N1CCCNCC1.
What is the InChIKey of (4-chloro-1-propylpyrrol-2-yl)-(1,4-diazepan-1-yl)methanone?
The InChIKey is QAPCXNYCNAINJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O/c1-2-6-17-10-11(14)9-12(17)13(18)16-7-3-4-15-5-8-16/h9-10,15H,2-8H2,1H3.
What are the key properties of (4-chloro-1-propylpyrrol-2-yl)-(1,4-diazepan-1-yl)methanone?
(4-chloro-1-propylpyrrol-2-yl)-(1,4-diazepan-1-yl)methanone has a molecular weight of 269.78 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1-propylpyrrol-2-yl)-(1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 43639746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).